GENERAL INFO

Title: 000145602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 9 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.29041062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6243 -4.4875 -2.6099 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5272 -125.3488 -126.8384 5.9518 2.0721 3.0085

JOB |

Energies

Energy Value Units
SCF Done: -1448.29040368 Eh
Zero-point correction 0.205189 Eh
Thermal correction to Energy 0.224926 Eh
Thermal correction to Enthalpy 0.225870 Eh
Thermal correction to Gibbs Free Energy 0.156541 Eh
Sum of electronic and zero-point Energies -1448.085215 Eh
Sum of electronic and thermal Energies -1448.065478 Eh
Sum of electronic and thermal Enthalpies -1448.064534 Eh
Sum of electronic and thermal Free Energies -1448.133863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 -4.4834 2.6195 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2594 -125.2403 -126.7788 -6.2033 2.1700 -3.1392

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